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CNCl is Cyanogen Chloride structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two cyanogen chloride molecules. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.62 Å. N3- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.
CNCl is alpha As structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,4,6-trichloro-1,3,5-triazin-1-ium molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.71 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.